Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for CHEM044885: 1-cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid
5210422 -OEChem-10101916023D 28 30 0 0 0 0 0 0 0999 V2000 4.3152 0.3821 0.1535 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8016 -2.2723 -0.2223 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2267 -2.6361 -0.2696 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6722 -2.0446 0.4618 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3703 -0.0454 -0.4019 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4404 1.3248 0.2915 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2395 2.7758 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8805 3.7712 -0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6064 3.5702 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 0.4293 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7302 0.8347 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4164 -0.9476 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0701 -0.4474 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 0.8580 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9819 -1.4479 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4725 -1.8579 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0489 -0.0516 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7878 -1.4054 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4923 -0.7900 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 3.0328 1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2567 4.6874 0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 3.4213 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0089 3.1101 -1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 4.3535 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4858 1.6046 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2637 1.8924 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2899 -2.9183 -0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6161 -2.3114 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 15 2 0 0 0 0 4 19 1 0 0 0 0 4 28 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 13 2 0 0 0 0 11 25 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 26 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 17 18 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5210422 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.19 10 0.1 11 -0.05 12 0.09 13 0.03 14 -0.15 15 0.47 16 -0.15 17 0.19 18 0.19 19 0.71 2 -0.19 20 0.1 21 0.1 22 0.1 23 0.1 24 0.1 25 0.15 26 0.15 27 0.15 28 0.5 3 -0.57 4 -0.65 5 -0.57 6 -0.37 7 0.07 8 -0.2 9 -0.2 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 13 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 3 4 5 19 anion 6 10 12 14 16 17 18 rings 6 6 10 11 12 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 004F813600000001 > <PUBCHEM_MMFF94_ENERGY> 52.558 > <PUBCHEM_FEATURE_SELFOVERLAP> 41.017 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 17907833156532047530 10411042 1 18410577266602138403 10967382 1 18339360889279716776 11680986 33 18051972820523339273 116883 192 18268432334611411070 12035759 4 18117868631525514892 12403259 226 18270957930417233858 12553582 1 18411145765599850534 13132413 78 18341050829945830941 13140716 1 18268435633330975865 13583140 156 14045166395224788687 138480 1 15023585165248868188 14178342 30 17830716683197046490 14648413 74 17975975680781405595 14790565 3 18338813306625263929 15196674 1 18412545392431343915 16945 1 18267585904142619651 17357779 13 18340470193480803629 18785283 64 17829339321370565585 20510252 161 18270396075527401512 20645477 70 17975401731955140399 20671657 1 18052544566896959985 20739085 24 18196683768145225499 21029758 11 18412538825742677549 21029758 27 18336553814540176801 21267235 1 18412272747881247394 21524375 3 17107355580500042016 221490 88 18047757280500980507 2334 1 18412546487805961177 23366157 5 17537990755701249720 23402539 116 18271796926049871871 23419403 2 14540495387158094799 23557571 272 18270968929812706836 23558518 356 18117567219341893778 23559900 14 18268986489120896802 2748010 2 18340761555440223429 3071541 12 17978512262580964329 3071541 158 18263641921611258005 3091708 16 9138333071769022728 34934 24 18339916112629456426 350125 39 18196095430724604104 352729 6 17907574723041483256 458136 41 17543652162969316337 54173680 148 18050286973082461850 7364860 26 18050569848028873249 81228 2 18267315235150885625 9709674 26 17983011142207919582 > <PUBCHEM_SHAPE_MULTIPOLES> 353.87 5.9 3.96 0.66 0.03 3.93 0 -3.84 0.06 0.41 0.48 0.05 0.11 0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 778.443 > <PUBCHEM_SHAPE_VOLUME> 191.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM044885: 1-cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid
